Showing metabocard for Cholylaspartic acid (MMDBc0057226)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Detected and Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2022-11-10 23:33:33 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2024-04-30 20:56:34 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite ID | MMDBc0057226 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Cholylaspartic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Cholylaspartic acid belongs to a class of molecules known as bile acid-amino acid conjugates. These are bile acid conjugates that consist of a primary bile acid such as cholic acid, doxycholic acid and chenodeoxycholic acid, conjugated to an amino acid. Cholylaspartic acid consists of the bile acid cholic acid conjugated to the amino acid Aspartic acid conjugated at the C24 acyl site.Bile acids play an important role in regulating various physiological systems, such as fat digestion, cholesterol metabolism, vitamin absorption, liver function, and enterohepatic circulation through their combined signaling, detergent, and antimicrobial mechanisms (PMID: 34127070 ). Bile acids also act as detergents in the gut and support the absorption of fats through the intestinal membrane. These same properties allow for the disruption of bacterial membranes, thereby allowing them to serve a bacteriocidal or bacteriostatic function. In humans (and other mammals) bile acids are normally conjugated with the amino acids glycine and taurine by the liver. This conjugation catalyzed by two liver enzymes, bile acid CoA ligase (BAL) and bile acid CoA: amino acid N-acyltransferase (BAT). Glycine and taurine bound BAs are also referred to as bile salts due to their decreased pKa and complete ionization resulting in these compounds being present as anions in vivo. Unlike glycine and taurine-conjugated bile acids, these recently discovered bile acids, such as Cholylaspartic acid, are produced by the gut microbiota, making them secondary bile acids (PMID: 32103176 ) or microbially conjugated bile acids (MCBAs) (PMID: 34127070 ). Evidence suggests that these bile acid-amino acid conjugates are produced by microbes belonging to Clostridia species (PMID: 32103176 ). These unusual bile acid-amino acid conjugates are found in higher frequency in patients with inflammatory bowel disease (IBD), cystic fibrosis (CF) and in infants (PMID: 32103176 ). Cholylaspartic acid appears to act as an agonist for the farnesoid X receptor (FXR) and it can also lead to reduced expression of bile acid synthesis genes (PMID: 32103176 ). It currently appears that microbially conjugated bile acids (MCBAs) or amino acid-bile acid conjugates are only conjugated to cholic acid, deoxycholic acid and chenodeoxycholic acid (PMID: 34127070 ). It has been estimated that if microbial conjugation of bile acids is very promiscuous and occurs for all potential oxidized, epimerized, and dehydroxylated states of each hydroxyl group present on cholic acid (C3, C7, C12) in addition to ring orientation, the total number of potential human bile acid conjugates could be over 2800 (PMID: 34127070 ). | Read more...||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for #<Metabolite:0x00007fdb08584978>Mrv1652308302119182D 37 40 0 0 0 0 999 V2000 7.6405 -2.9427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3550 -2.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3550 -1.7052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0694 -2.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7839 -2.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4984 -2.9427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2128 -2.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2128 -1.7052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9273 -2.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6418 -2.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3563 -2.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3563 -3.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0707 -2.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1570 -1.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9639 -1.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3764 -2.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1834 -2.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7354 -1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4805 -1.0265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5424 -1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7974 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6043 -2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8593 -3.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6662 -3.8949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3072 -4.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5003 -4.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2453 -3.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6933 -3.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4383 -3.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8863 -3.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0793 -3.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5273 -4.2635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8244 -2.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2113 -3.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7839 -1.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4984 -1.2927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0694 -1.2927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 21 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 17 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 13 33 1 0 0 0 0 16 33 1 0 0 0 0 33 34 1 0 0 0 0 5 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 M END 3D MOL for #<Metabolite:0x00007fdb08584978>HMDB0242381 RDKit 3D Cholylaspartic acid 82 85 0 0 0 0 0 0 0 0999 V2000 1.4969 1.9678 -3.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0860 1.1476 -2.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9804 0.1391 -2.8922 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6949 -0.7978 -1.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6131 -0.1598 -1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7560 1.0797 -1.0463 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3287 -0.9255 -0.0999 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2456 -0.2747 0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8954 -0.7157 2.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6950 -0.1183 3.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5344 0.7872 3.1388 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5558 -0.5451 4.6593 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6275 -0.7474 0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8270 -1.5831 -0.4020 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7341 -0.3175 1.2288 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2179 0.8081 -1.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 2.1086 -0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1367 1.5492 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4462 0.0945 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8199 -0.2413 0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -1.5548 1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0559 -1.7072 2.2871 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3751 -1.4541 1.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4704 -1.1349 0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7487 -0.9825 1.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1775 0.4145 2.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7466 0.5811 3.2797 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0624 1.4248 1.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 1.3532 0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1871 -0.0237 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1756 -0.2425 -1.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8199 -0.2844 -0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4846 0.6775 -1.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0996 0.5738 -2.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1484 -0.2576 -3.3140 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0446 0.0502 -1.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1723 -1.4327 -1.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 2.9233 -3.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9086 1.3778 -4.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4099 2.2777 -4.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8027 1.9170 -1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8019 0.7397 -3.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5220 -0.3685 -3.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3559 -1.4438 -2.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0518 -1.5271 -1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2402 -1.9422 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2160 0.8063 0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8938 -1.8439 2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8118 -0.4654 2.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2111 -0.3242 5.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4485 -1.0116 1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 0.3293 -0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2094 2.7719 -1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5886 2.6224 -0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 2.0708 0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3840 1.5236 1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -0.5623 0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1980 0.5333 1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0766 -2.4144 0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7495 -2.6452 2.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5808 -2.4981 2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3428 -0.8240 2.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5987 -2.0604 0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6014 -1.5019 1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6620 -1.5067 2.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9656 0.7364 1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3035 -0.2101 3.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5338 2.4269 1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3278 1.3576 2.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0636 1.9623 -0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4742 1.9733 0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8014 -0.9989 -1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2919 0.7281 -1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1719 -0.5625 -0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8937 -1.3136 -1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 0.5135 -2.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7300 1.7296 -1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8417 1.6184 -2.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0255 -0.6761 -3.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7667 -1.9470 -1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6170 -1.9725 -0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8742 -1.5751 -2.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 8 13 1 0 13 14 2 0 13 15 1 0 2 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 36 16 1 0 36 19 1 0 32 20 1 0 30 24 1 0 1 38 1 0 1 39 1 0 1 40 1 0 2 41 1 0 3 42 1 0 3 43 1 0 4 44 1 0 4 45 1 0 7 46 1 0 8 47 1 0 9 48 1 0 9 49 1 0 12 50 1 0 15 51 1 0 16 52 1 0 17 53 1 0 17 54 1 0 18 55 1 0 18 56 1 0 19 57 1 0 20 58 1 0 21 59 1 0 22 60 1 0 23 61 1 0 23 62 1 0 24 63 1 0 25 64 1 0 25 65 1 0 26 66 1 0 27 67 1 0 28 68 1 0 28 69 1 0 29 70 1 0 29 71 1 0 31 72 1 0 31 73 1 0 31 74 1 0 32 75 1 0 33 76 1 0 33 77 1 0 34 78 1 0 35 79 1 0 37 80 1 0 37 81 1 0 37 82 1 0 M END 3D SDF for #<Metabolite:0x00007fdb08584978>Mrv1652308302119182D 37 40 0 0 0 0 999 V2000 7.6405 -2.9427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3550 -2.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3550 -1.7052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0694 -2.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7839 -2.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4984 -2.9427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2128 -2.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2128 -1.7052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9273 -2.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6418 -2.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3563 -2.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3563 -3.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0707 -2.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1570 -1.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9639 -1.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3764 -2.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1834 -2.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7354 -1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4805 -1.0265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5424 -1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7974 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6043 -2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8593 -3.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6662 -3.8949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3072 -4.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5003 -4.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2453 -3.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6933 -3.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4383 -3.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8863 -3.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0793 -3.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5273 -4.2635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8244 -2.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2113 -3.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7839 -1.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4984 -1.2927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0694 -1.2927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 21 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 17 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 13 33 1 0 0 0 0 16 33 1 0 0 0 0 33 34 1 0 0 0 0 5 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 M END > <DATABASE_ID> MMDBc0057226 > <DATABASE_NAME> MIME > <SMILES> CC(CCC(=O)NC(CC(O)=O)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C > <INCHI_IDENTIFIER> InChI=1S/C28H45NO8/c1-14(4-7-23(33)29-20(26(36)37)13-24(34)35)17-5-6-18-25-19(12-22(32)28(17,18)3)27(2)9-8-16(30)10-15(27)11-21(25)31/h14-22,25,30-32H,4-13H2,1-3H3,(H,29,33)(H,34,35)(H,36,37) > <INCHI_KEY> VMFFESMCXOCOIZ-UHFFFAOYSA-N > <FORMULA> C28H45NO8 > <MOLECULAR_WEIGHT> 523.667 > <EXACT_MASS> 523.314517413 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 82 > <JCHEM_AVERAGE_POLARIZABILITY> 57.18684894006927 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-(4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)butanedioic acid > <ALOGPS_LOGP> 1.34 > <JCHEM_LOGP> 1.3041635493333334 > <ALOGPS_LOGS> -4.34 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 5.46294819276326 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.5489981809745426 > <JCHEM_PKA_STRONGEST_BASIC> -0.13226955847207578 > <JCHEM_POLAR_SURFACE_AREA> 164.39000000000001 > <JCHEM_REFRACTIVITY> 134.1221 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.39e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-(4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)butanedioic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for #<Metabolite:0x00007fdb08584978>HMDB0242381 RDKit 3D Cholylaspartic acid 82 85 0 0 0 0 0 0 0 0999 V2000 1.4969 1.9678 -3.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0860 1.1476 -2.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9804 0.1391 -2.8922 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6949 -0.7978 -1.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6131 -0.1598 -1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7560 1.0797 -1.0463 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3287 -0.9255 -0.0999 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2456 -0.2747 0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8954 -0.7157 2.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6950 -0.1183 3.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5344 0.7872 3.1388 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5558 -0.5451 4.6593 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6275 -0.7474 0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8270 -1.5831 -0.4020 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7341 -0.3175 1.2288 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2179 0.8081 -1.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 2.1086 -0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1367 1.5492 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4462 0.0945 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8199 -0.2413 0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -1.5548 1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0559 -1.7072 2.2871 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3751 -1.4541 1.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4704 -1.1349 0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7487 -0.9825 1.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1775 0.4145 2.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7466 0.5811 3.2797 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0624 1.4248 1.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 1.3532 0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1871 -0.0237 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1756 -0.2425 -1.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8199 -0.2844 -0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4846 0.6775 -1.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0996 0.5738 -2.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1484 -0.2576 -3.3140 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0446 0.0502 -1.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1723 -1.4327 -1.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 2.9233 -3.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9086 1.3778 -4.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4099 2.2777 -4.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8027 1.9170 -1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8019 0.7397 -3.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5220 -0.3685 -3.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3559 -1.4438 -2.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0518 -1.5271 -1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2402 -1.9422 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2160 0.8063 0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8938 -1.8439 2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8118 -0.4654 2.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2111 -0.3242 5.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4485 -1.0116 1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 0.3293 -0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2094 2.7719 -1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5886 2.6224 -0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 2.0708 0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3840 1.5236 1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -0.5623 0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1980 0.5333 1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0766 -2.4144 0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7495 -2.6452 2.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5808 -2.4981 2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3428 -0.8240 2.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5987 -2.0604 0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6014 -1.5019 1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6620 -1.5067 2.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9656 0.7364 1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3035 -0.2101 3.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5338 2.4269 1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3278 1.3576 2.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0636 1.9623 -0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4742 1.9733 0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8014 -0.9989 -1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2919 0.7281 -1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1719 -0.5625 -0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8937 -1.3136 -1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 0.5135 -2.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7300 1.7296 -1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8417 1.6184 -2.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0255 -0.6761 -3.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7667 -1.9470 -1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6170 -1.9725 -0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8742 -1.5751 -2.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 8 13 1 0 13 14 2 0 13 15 1 0 2 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 36 16 1 0 36 19 1 0 32 20 1 0 30 24 1 0 1 38 1 0 1 39 1 0 1 40 1 0 2 41 1 0 3 42 1 0 3 43 1 0 4 44 1 0 4 45 1 0 7 46 1 0 8 47 1 0 9 48 1 0 9 49 1 0 12 50 1 0 15 51 1 0 16 52 1 0 17 53 1 0 17 54 1 0 18 55 1 0 18 56 1 0 19 57 1 0 20 58 1 0 21 59 1 0 22 60 1 0 23 61 1 0 23 62 1 0 24 63 1 0 25 64 1 0 25 65 1 0 26 66 1 0 27 67 1 0 28 68 1 0 28 69 1 0 29 70 1 0 29 71 1 0 31 72 1 0 31 73 1 0 31 74 1 0 32 75 1 0 33 76 1 0 33 77 1 0 34 78 1 0 35 79 1 0 37 80 1 0 37 81 1 0 37 82 1 0 M END PDB for #<Metabolite:0x00007fdb08584978>HEADER PROTEIN 30-AUG-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 30-AUG-21 0 HETATM 1 O UNK 0 14.262 -5.493 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 15.596 -4.723 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 15.596 -3.183 0.000 0.00 0.00 O+0 HETATM 4 C UNK 0 16.930 -5.493 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 18.263 -4.723 0.000 0.00 0.00 C+0 HETATM 6 N UNK 0 19.597 -5.493 0.000 0.00 0.00 N+0 HETATM 7 C UNK 0 20.931 -4.723 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 20.931 -3.183 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 22.264 -5.493 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 23.598 -4.723 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 24.932 -5.493 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 24.932 -7.033 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 26.265 -4.723 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 26.426 -3.191 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 27.933 -2.871 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 28.703 -4.205 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 30.209 -4.525 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 31.239 -3.381 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 30.764 -1.916 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 32.746 -3.701 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 33.222 -5.166 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 34.728 -5.486 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 35.204 -6.950 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 36.710 -7.271 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 34.174 -8.095 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 32.667 -7.775 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 32.191 -6.310 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 31.161 -7.454 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 30.685 -5.990 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 29.654 -7.134 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 28.148 -6.814 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 27.118 -7.958 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 27.672 -5.349 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 26.528 -6.380 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 18.263 -3.183 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 19.597 -2.413 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 16.930 -2.413 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 35 CONECT 6 5 7 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 CONECT 10 9 11 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 33 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 33 CONECT 17 16 18 29 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 22 27 CONECT 22 21 23 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 CONECT 26 25 27 CONECT 27 26 21 28 29 CONECT 28 27 CONECT 29 27 17 30 CONECT 30 29 31 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 13 16 34 CONECT 34 33 CONECT 35 5 36 37 CONECT 36 35 CONECT 37 35 MASTER 0 0 0 0 0 0 0 0 37 0 80 0 END 3D PDB for #<Metabolite:0x00007fdb08584978>COMPND HMDB0242381 HETATM 1 C1 UNL 1 1.497 1.968 -3.403 1.00 0.00 C HETATM 2 C2 UNL 1 2.086 1.148 -2.269 1.00 0.00 C HETATM 3 C3 UNL 1 2.980 0.139 -2.892 1.00 0.00 C HETATM 4 C4 UNL 1 3.695 -0.798 -1.990 1.00 0.00 C HETATM 5 C5 UNL 1 4.613 -0.160 -1.031 1.00 0.00 C HETATM 6 O1 UNL 1 4.756 1.080 -1.046 1.00 0.00 O HETATM 7 N1 UNL 1 5.329 -0.925 -0.100 1.00 0.00 N HETATM 8 C6 UNL 1 6.246 -0.275 0.859 1.00 0.00 C HETATM 9 C7 UNL 1 5.895 -0.716 2.246 1.00 0.00 C HETATM 10 C8 UNL 1 6.695 -0.118 3.324 1.00 0.00 C HETATM 11 O2 UNL 1 7.534 0.787 3.139 1.00 0.00 O HETATM 12 O3 UNL 1 6.556 -0.545 4.659 1.00 0.00 O HETATM 13 C9 UNL 1 7.627 -0.747 0.541 1.00 0.00 C HETATM 14 O4 UNL 1 7.827 -1.583 -0.402 1.00 0.00 O HETATM 15 O5 UNL 1 8.734 -0.317 1.229 1.00 0.00 O HETATM 16 C10 UNL 1 1.218 0.808 -1.179 1.00 0.00 C HETATM 17 C11 UNL 1 0.715 2.109 -0.525 1.00 0.00 C HETATM 18 C12 UNL 1 -0.137 1.549 0.570 1.00 0.00 C HETATM 19 C13 UNL 1 -0.446 0.094 0.204 1.00 0.00 C HETATM 20 C14 UNL 1 -1.820 -0.241 0.532 1.00 0.00 C HETATM 21 C15 UNL 1 -2.000 -1.555 1.305 1.00 0.00 C HETATM 22 O6 UNL 1 -1.056 -1.707 2.287 1.00 0.00 O HETATM 23 C16 UNL 1 -3.375 -1.454 1.955 1.00 0.00 C HETATM 24 C17 UNL 1 -4.470 -1.135 1.000 1.00 0.00 C HETATM 25 C18 UNL 1 -5.749 -0.982 1.752 1.00 0.00 C HETATM 26 C19 UNL 1 -6.177 0.415 2.019 1.00 0.00 C HETATM 27 O7 UNL 1 -6.747 0.581 3.280 1.00 0.00 O HETATM 28 C20 UNL 1 -5.062 1.425 1.888 1.00 0.00 C HETATM 29 C21 UNL 1 -4.400 1.353 0.528 1.00 0.00 C HETATM 30 C22 UNL 1 -4.187 -0.024 0.028 1.00 0.00 C HETATM 31 C23 UNL 1 -5.176 -0.242 -1.133 1.00 0.00 C HETATM 32 C24 UNL 1 -2.820 -0.284 -0.567 1.00 0.00 C HETATM 33 C25 UNL 1 -2.485 0.678 -1.634 1.00 0.00 C HETATM 34 C26 UNL 1 -1.100 0.574 -2.168 1.00 0.00 C HETATM 35 O8 UNL 1 -1.148 -0.258 -3.314 1.00 0.00 O HETATM 36 C27 UNL 1 -0.045 0.050 -1.280 1.00 0.00 C HETATM 37 C28 UNL 1 0.172 -1.433 -1.577 1.00 0.00 C HETATM 38 H1 UNL 1 1.071 2.923 -3.082 1.00 0.00 H HETATM 39 H2 UNL 1 0.909 1.378 -4.114 1.00 0.00 H HETATM 40 H3 UNL 1 2.410 2.278 -4.009 1.00 0.00 H HETATM 41 H4 UNL 1 2.803 1.917 -1.822 1.00 0.00 H HETATM 42 H5 UNL 1 3.802 0.740 -3.405 1.00 0.00 H HETATM 43 H6 UNL 1 2.522 -0.369 -3.780 1.00 0.00 H HETATM 44 H7 UNL 1 4.356 -1.444 -2.649 1.00 0.00 H HETATM 45 H8 UNL 1 3.052 -1.527 -1.458 1.00 0.00 H HETATM 46 H9 UNL 1 5.240 -1.942 -0.056 1.00 0.00 H HETATM 47 H10 UNL 1 6.216 0.806 0.701 1.00 0.00 H HETATM 48 H11 UNL 1 5.894 -1.844 2.303 1.00 0.00 H HETATM 49 H12 UNL 1 4.812 -0.465 2.464 1.00 0.00 H HETATM 50 H13 UNL 1 7.211 -0.324 5.372 1.00 0.00 H HETATM 51 H14 UNL 1 9.448 -1.012 1.462 1.00 0.00 H HETATM 52 H15 UNL 1 1.829 0.329 -0.365 1.00 0.00 H HETATM 53 H16 UNL 1 0.209 2.772 -1.219 1.00 0.00 H HETATM 54 H17 UNL 1 1.589 2.622 -0.029 1.00 0.00 H HETATM 55 H18 UNL 1 -1.083 2.071 0.715 1.00 0.00 H HETATM 56 H19 UNL 1 0.384 1.524 1.561 1.00 0.00 H HETATM 57 H20 UNL 1 0.275 -0.562 0.721 1.00 0.00 H HETATM 58 H21 UNL 1 -2.198 0.533 1.272 1.00 0.00 H HETATM 59 H22 UNL 1 -2.077 -2.414 0.603 1.00 0.00 H HETATM 60 H23 UNL 1 -0.749 -2.645 2.419 1.00 0.00 H HETATM 61 H24 UNL 1 -3.581 -2.498 2.341 1.00 0.00 H HETATM 62 H25 UNL 1 -3.343 -0.824 2.858 1.00 0.00 H HETATM 63 H26 UNL 1 -4.599 -2.060 0.356 1.00 0.00 H HETATM 64 H27 UNL 1 -6.601 -1.502 1.225 1.00 0.00 H HETATM 65 H28 UNL 1 -5.662 -1.507 2.732 1.00 0.00 H HETATM 66 H29 UNL 1 -6.966 0.736 1.277 1.00 0.00 H HETATM 67 H30 UNL 1 -7.304 -0.210 3.538 1.00 0.00 H HETATM 68 H31 UNL 1 -5.534 2.427 1.994 1.00 0.00 H HETATM 69 H32 UNL 1 -4.328 1.358 2.723 1.00 0.00 H HETATM 70 H33 UNL 1 -5.064 1.962 -0.157 1.00 0.00 H HETATM 71 H34 UNL 1 -3.474 1.973 0.608 1.00 0.00 H HETATM 72 H35 UNL 1 -4.801 -0.999 -1.822 1.00 0.00 H HETATM 73 H36 UNL 1 -5.292 0.728 -1.650 1.00 0.00 H HETATM 74 H37 UNL 1 -6.172 -0.563 -0.728 1.00 0.00 H HETATM 75 H38 UNL 1 -2.894 -1.314 -1.015 1.00 0.00 H HETATM 76 H39 UNL 1 -3.214 0.514 -2.482 1.00 0.00 H HETATM 77 H40 UNL 1 -2.730 1.730 -1.298 1.00 0.00 H HETATM 78 H41 UNL 1 -0.842 1.618 -2.513 1.00 0.00 H HETATM 79 H42 UNL 1 -2.025 -0.676 -3.424 1.00 0.00 H HETATM 80 H43 UNL 1 -0.767 -1.947 -1.852 1.00 0.00 H HETATM 81 H44 UNL 1 0.617 -1.973 -0.729 1.00 0.00 H HETATM 82 H45 UNL 1 0.874 -1.575 -2.422 1.00 0.00 H CONECT 1 2 38 39 40 CONECT 2 3 16 41 CONECT 3 4 42 43 CONECT 4 5 44 45 CONECT 5 6 6 7 CONECT 7 8 46 CONECT 8 9 13 47 CONECT 9 10 48 49 CONECT 10 11 11 12 CONECT 12 50 CONECT 13 14 14 15 CONECT 15 51 CONECT 16 17 36 52 CONECT 17 18 53 54 CONECT 18 19 55 56 CONECT 19 20 36 57 CONECT 20 21 32 58 CONECT 21 22 23 59 CONECT 22 60 CONECT 23 24 61 62 CONECT 24 25 30 63 CONECT 25 26 64 65 CONECT 26 27 28 66 CONECT 27 67 CONECT 28 29 68 69 CONECT 29 30 70 71 CONECT 30 31 32 CONECT 31 72 73 74 CONECT 32 33 75 CONECT 33 34 76 77 CONECT 34 35 36 78 CONECT 35 79 CONECT 36 37 CONECT 37 80 81 82 END SMILES for #<Metabolite:0x00007fdb08584978>CC(CCC(=O)NC(CC(O)=O)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI for #<Metabolite:0x00007fdb08584978>InChI=1S/C28H45NO8/c1-14(4-7-23(33)29-20(26(36)37)13-24(34)35)17-5-6-18-25-19(12-22(32)28(17,18)3)27(2)9-8-16(30)10-15(27)11-21(25)31/h14-22,25,30-32H,4-13H2,1-3H3,(H,29,33)(H,34,35)(H,36,37) 3D Structure for #<Metabolite:0x00007fdb08584978> | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Molecular Formula | C28H45NO8 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 523.667 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 523.314517413 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-(4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)butanedioic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 2-(4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)butanedioic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(CCC(=O)NC(CC(O)=O)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C28H45NO8/c1-14(4-7-23(33)29-20(26(36)37)13-24(34)35)17-5-6-18-25-19(12-22(32)28(17,18)3)27(2)9-8-16(30)10-15(27)11-21(25)31/h14-22,25,30-32H,4-13H2,1-3H3,(H,29,33)(H,34,35)(H,36,37) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VMFFESMCXOCOIZ-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as glycinated bile acids and derivatives. Glycinated bile acids and derivatives are compounds with a structure characterized by the presence of a glycine linked to a bile acid skeleton. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Steroids and steroid derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Bile acids, alcohols and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Glycinated bile acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aliphatic homopolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Functional Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
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Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations |
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Biospecimen Locations |
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Tissue Locations |
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Associated OMIM IDs | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Human Proteins and Enzymes | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Human Pathways | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways |
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Metabolic Reactions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Health Effects and Bioactivity | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Microbial Sources | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Exposure Sources | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Host Biospecimen and Location | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0242381 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FooDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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