Showing metabocard for CDP-2,3-bis-O-(geranylgeranyl)-sn-glycerol (MMDBc0055790)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2022-06-17 20:06:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-08-12 20:09:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite ID | MMDBc0055790 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | CDP-2,3-bis-O-(geranylgeranyl)-sn-glycerol | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | CDP-2,3-bis-O-(geranylgeranyl)-sn-glycerol(2-) belongs to the class of organic compounds known as cdp-glycerols. These are glycerolipids with a cytidine diphosphate attached to the oxygen O1 or O2 of the glycerol part. As is the case with diacylglycerols, phosphatidylserines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 atoms. Based on a literature review very few articles have been published on CDP-2,3-bis-O-(geranylgeranyl)-sn-glycerol(2-). | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for #<Metabolite:0x00007fdb34d4b540>Mrv1652306172222062D 81 82 0 0 1 0 999 V2000 -7.5766 -12.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5766 -10.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8734 0.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8734 -0.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1016 -9.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3984 -2.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6266 -7.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9234 -3.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1516 -6.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4484 -4.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9266 -10.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2234 -0.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4516 -9.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7484 -2.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9766 -7.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2734 -3.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3391 -11.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6359 0.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1016 -10.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3984 -0.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8641 -9.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1609 -1.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6266 -9.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9234 -2.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3891 -8.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6859 -2.7860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1516 -7.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4484 -3.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0772 -6.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0859 -7.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 -4.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4097 -7.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -6.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7984 -4.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7359 -5.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9734 -6.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7340 -9.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1641 -11.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4609 0.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6891 -9.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9859 -1.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2141 -8.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5109 -2.7860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2609 -7.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0359 -4.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5609 -5.6439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5590 -9.0248 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8308 -7.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0439 -9.6923 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8285 -9.4373 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8285 -8.6123 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2496 -8.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4983 -6.6726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9171 -7.9780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4960 -8.1274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7890 -10.4769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4960 -9.9223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3359 -9.2835 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6234 -7.7873 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.9254 -6.6604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6715 -8.3104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4965 -9.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3234 -6.3584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9734 -4.9295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7984 -6.3584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3215 -8.3104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0439 -8.3574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4965 -7.4854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 -7.0729 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.4965 -8.3104 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.4516 -10.6452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7484 -0.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9766 -9.2163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2734 -2.0716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -7.7873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7984 -3.5005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1484 -6.3584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1844 -9.7599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6273 -10.2756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5636 -9.0628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6995 -7.7975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17 11 1 0 0 0 0 18 12 1 0 0 0 0 19 11 1 0 0 0 0 20 12 1 0 0 0 0 21 13 1 0 0 0 0 22 14 1 0 0 0 0 23 13 1 0 0 0 0 24 14 1 0 0 0 0 25 15 1 0 0 0 0 26 16 1 0 0 0 0 27 15 1 0 0 0 0 28 16 1 0 0 0 0 32 29 2 0 0 0 0 33 30 1 0 0 0 0 34 31 1 0 0 0 0 38 1 1 0 0 0 0 38 2 1 0 0 0 0 38 17 2 0 0 0 0 39 3 1 0 0 0 0 39 4 1 0 0 0 0 39 18 2 0 0 0 0 40 5 1 0 0 0 0 40 19 1 0 0 0 0 40 21 2 0 0 0 0 41 6 1 0 0 0 0 41 20 1 0 0 0 0 41 22 2 0 0 0 0 42 7 1 0 0 0 0 42 23 1 0 0 0 0 42 25 2 0 0 0 0 43 8 1 0 0 0 0 43 24 1 0 0 0 0 43 26 2 0 0 0 0 44 9 1 0 0 0 0 44 27 1 0 0 0 0 44 30 2 0 0 0 0 45 10 1 0 0 0 0 45 28 1 0 0 0 0 45 31 2 0 0 0 0 46 35 1 0 0 0 0 46 36 1 0 0 0 0 47 37 1 1 0 0 0 48 29 1 0 0 0 0 49 47 1 0 0 0 0 50 49 1 0 0 0 0 51 50 1 0 0 0 0 53 48 2 0 0 0 0 54 48 1 0 0 0 0 54 52 2 0 0 0 0 55 32 1 0 0 0 0 51 55 1 1 0 0 0 55 52 1 0 0 0 0 49 56 1 6 0 0 0 50 57 1 6 0 0 0 58 52 1 0 0 0 0 63 33 1 0 0 0 0 63 35 1 0 0 0 0 64 34 1 0 0 0 0 46 64 1 1 0 0 0 65 36 1 0 0 0 0 66 37 1 0 0 0 0 67 47 1 0 0 0 0 67 51 1 0 0 0 0 69 59 1 0 0 0 0 69 60 2 0 0 0 0 69 65 1 0 0 0 0 69 68 1 0 0 0 0 70 61 1 0 0 0 0 70 62 2 0 0 0 0 70 66 1 0 0 0 0 70 68 1 0 0 0 0 71 21 1 0 0 0 0 72 22 1 0 0 0 0 73 25 1 0 0 0 0 74 26 1 0 0 0 0 75 30 1 0 0 0 0 76 31 1 0 0 0 0 46 77 1 1 0 0 0 47 78 1 6 0 0 0 49 79 1 1 0 0 0 50 80 1 1 0 0 0 51 81 1 6 0 0 0 M CHG 2 58 -1 59 -1 M END 3D SDF for #<Metabolite:0x00007fdb34d4b540>Mrv1652306172222062D 81 82 0 0 1 0 999 V2000 -7.5766 -12.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5766 -10.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8734 0.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8734 -0.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1016 -9.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3984 -2.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6266 -7.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9234 -3.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1516 -6.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4484 -4.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9266 -10.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2234 -0.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4516 -9.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7484 -2.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9766 -7.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2734 -3.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3391 -11.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6359 0.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1016 -10.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3984 -0.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8641 -9.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1609 -1.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6266 -9.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9234 -2.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3891 -8.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6859 -2.7860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1516 -7.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4484 -3.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0772 -6.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0859 -7.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 -4.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4097 -7.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -6.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7984 -4.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7359 -5.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9734 -6.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7340 -9.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1641 -11.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4609 0.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6891 -9.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9859 -1.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2141 -8.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5109 -2.7860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2609 -7.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0359 -4.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5609 -5.6439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5590 -9.0248 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8308 -7.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0439 -9.6923 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8285 -9.4373 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8285 -8.6123 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2496 -8.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4983 -6.6726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9171 -7.9780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4960 -8.1274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7890 -10.4769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4960 -9.9223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3359 -9.2835 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6234 -7.7873 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.9254 -6.6604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6715 -8.3104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4965 -9.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3234 -6.3584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9734 -4.9295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7984 -6.3584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3215 -8.3104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0439 -8.3574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4965 -7.4854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 -7.0729 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.4965 -8.3104 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.4516 -10.6452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7484 -0.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9766 -9.2163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2734 -2.0716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -7.7873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7984 -3.5005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1484 -6.3584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1844 -9.7599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6273 -10.2756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5636 -9.0628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6995 -7.7975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17 11 1 0 0 0 0 18 12 1 0 0 0 0 19 11 1 0 0 0 0 20 12 1 0 0 0 0 21 13 1 0 0 0 0 22 14 1 0 0 0 0 23 13 1 0 0 0 0 24 14 1 0 0 0 0 25 15 1 0 0 0 0 26 16 1 0 0 0 0 27 15 1 0 0 0 0 28 16 1 0 0 0 0 32 29 2 0 0 0 0 33 30 1 0 0 0 0 34 31 1 0 0 0 0 38 1 1 0 0 0 0 38 2 1 0 0 0 0 38 17 2 0 0 0 0 39 3 1 0 0 0 0 39 4 1 0 0 0 0 39 18 2 0 0 0 0 40 5 1 0 0 0 0 40 19 1 0 0 0 0 40 21 2 0 0 0 0 41 6 1 0 0 0 0 41 20 1 0 0 0 0 41 22 2 0 0 0 0 42 7 1 0 0 0 0 42 23 1 0 0 0 0 42 25 2 0 0 0 0 43 8 1 0 0 0 0 43 24 1 0 0 0 0 43 26 2 0 0 0 0 44 9 1 0 0 0 0 44 27 1 0 0 0 0 44 30 2 0 0 0 0 45 10 1 0 0 0 0 45 28 1 0 0 0 0 45 31 2 0 0 0 0 46 35 1 0 0 0 0 46 36 1 0 0 0 0 47 37 1 1 0 0 0 48 29 1 0 0 0 0 49 47 1 0 0 0 0 50 49 1 0 0 0 0 51 50 1 0 0 0 0 53 48 2 0 0 0 0 54 48 1 0 0 0 0 54 52 2 0 0 0 0 55 32 1 0 0 0 0 51 55 1 1 0 0 0 55 52 1 0 0 0 0 49 56 1 6 0 0 0 50 57 1 6 0 0 0 58 52 1 0 0 0 0 63 33 1 0 0 0 0 63 35 1 0 0 0 0 64 34 1 0 0 0 0 46 64 1 1 0 0 0 65 36 1 0 0 0 0 66 37 1 0 0 0 0 67 47 1 0 0 0 0 67 51 1 0 0 0 0 69 59 1 0 0 0 0 69 60 2 0 0 0 0 69 65 1 0 0 0 0 69 68 1 0 0 0 0 70 61 1 0 0 0 0 70 62 2 0 0 0 0 70 66 1 0 0 0 0 70 68 1 0 0 0 0 71 21 1 0 0 0 0 72 22 1 0 0 0 0 73 25 1 0 0 0 0 74 26 1 0 0 0 0 75 30 1 0 0 0 0 76 31 1 0 0 0 0 46 77 1 1 0 0 0 47 78 1 6 0 0 0 49 79 1 1 0 0 0 50 80 1 1 0 0 0 51 81 1 6 0 0 0 M CHG 2 58 -1 59 -1 M END > <DATABASE_ID> MMDBc0055790 > <DATABASE_NAME> MIME > <SMILES> [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])COC[C@@]([H])(COP([O-])(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=CC(=N)N=C2[O-])[C@]([H])(O)[C@]1([H])O)OC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CCC=C(C)C)=C(\C)CCC=C(C)C > <INCHI_IDENTIFIER> InChI=1S/C52H85N3O13P2/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)30-33-63-35-46(64-34-31-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)36-65-69(59,60)68-70(61,62)66-37-47-49(56)50(57)51(67-47)55-32-29-48(53)54-52(55)58/h17-18,21-22,25-26,29-32,46-47,49-51,56-57H,11-16,19-20,23-24,27-28,33-37H2,1-10H3,(H,59,60)(H,61,62)(H2,53,54,58)/p-2/b40-21+,41-22+,42-25+,43-26+,44-30+,45-31+/t46-,47+,49+,50+,51+/m0/s1 > <INCHI_KEY> DCAZOLWWPLSROK-DXHGDTBASA-L > <FORMULA> C52H83N3O13P2 > <MOLECULAR_WEIGHT> 1020.193 > <EXACT_MASS> 1019.5412109 > <JCHEM_ACCEPTOR_COUNT> 13 > <JCHEM_ATOM_COUNT> 153 > <JCHEM_AVERAGE_POLARIZABILITY> 113.90336868804744 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> -2 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 1-[(2R,3R,4S,5R)-5-{[({[(2S)-2,3-bis({[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy})propyl phosphono]oxy}(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-4-imino-1,4-dihydropyrimidin-2-olate > <JCHEM_LOGP> 9.758345060243643 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 3.345579095221406 > <JCHEM_PKA_STRONGEST_ACIDIC> 2.553103329630459 > <JCHEM_PKA_STRONGEST_BASIC> 1.777024303240494 > <JCHEM_POLAR_SURFACE_AREA> 235.77999999999994 > <JCHEM_REFRACTIVITY> 304.42319999999984 > <JCHEM_ROTATABLE_BOND_COUNT> 34 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> 1-[(2R,3R,4S,5R)-5-[({[(2S)-2,3-bis({[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy})propyl phosphono]oxy(hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-4-iminopyrimidin-2-olate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for #<Metabolite:0x00007fdb34d4b540>HEADER PROTEIN 17-JUN-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 17-JUN-22 0 HETATM 1 C UNK 0 -14.143 -22.538 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -14.143 -19.871 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 25.897 1.468 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 25.897 -1.200 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -9.523 -17.204 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 21.277 -3.867 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.903 -14.536 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 16.657 -6.534 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.283 -11.869 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 12.037 -9.202 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -11.063 -19.871 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 22.817 -1.200 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -6.443 -17.204 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 18.197 -3.867 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.823 -14.536 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 13.577 -6.534 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -11.833 -21.205 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 23.587 0.134 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -9.523 -19.871 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 21.277 -1.200 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -7.213 -18.537 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 18.967 -2.533 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.903 -17.204 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 16.657 -3.867 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.593 -15.870 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 14.347 -5.201 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.283 -14.536 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 12.037 -6.534 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 16.944 -12.734 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 2.027 -13.203 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 9.727 -7.868 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 15.698 -13.640 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 2.797 -11.869 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 8.957 -9.202 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 5.107 -10.535 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 7.417 -11.869 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 10.703 -16.846 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -13.373 -21.205 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 25.127 0.134 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -8.753 -18.537 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 20.507 -2.533 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.133 -15.870 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 15.887 -5.201 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 0.487 -13.203 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 11.267 -7.868 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 6.647 -10.535 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 12.243 -16.846 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 18.351 -13.361 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 13.149 -18.092 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 14.613 -17.616 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 14.613 -16.076 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 17.266 -15.798 0.000 0.00 0.00 C+0 HETATM 53 N UNK 0 19.597 -12.456 0.000 0.00 0.00 N+0 HETATM 54 N UNK 0 18.512 -14.892 0.000 0.00 0.00 N+0 HETATM 55 N UNK 0 15.859 -15.171 0.000 0.00 0.00 N+0 HETATM 56 O UNK 0 12.673 -19.557 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 15.859 -18.522 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 17.427 -17.329 0.000 0.00 0.00 O-1 HETATM 59 O UNK 0 10.497 -14.536 0.000 0.00 0.00 O-1 HETATM 60 O UNK 0 11.061 -12.433 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 6.853 -15.513 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 8.393 -17.053 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 4.337 -11.869 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 7.417 -9.202 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 8.957 -11.869 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 9.933 -15.513 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 13.149 -15.600 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 8.393 -13.973 0.000 0.00 0.00 O+0 HETATM 69 P UNK 0 9.727 -13.203 0.000 0.00 0.00 P+0 HETATM 70 P UNK 0 8.393 -15.513 0.000 0.00 0.00 P+0 HETATM 71 H UNK 0 -6.443 -19.871 0.000 0.00 0.00 H+0 HETATM 72 H UNK 0 18.197 -1.200 0.000 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.823 -17.204 0.000 0.00 0.00 H+0 HETATM 74 H UNK 0 13.577 -3.867 0.000 0.00 0.00 H+0 HETATM 75 H UNK 0 2.797 -14.536 0.000 0.00 0.00 H+0 HETATM 76 H UNK 0 8.957 -6.534 0.000 0.00 0.00 H+0 HETATM 77 H UNK 0 5.877 -11.869 0.000 0.00 0.00 H+0 HETATM 78 H UNK 0 11.544 -18.219 0.000 0.00 0.00 H+0 HETATM 79 H UNK 0 14.238 -19.181 0.000 0.00 0.00 H+0 HETATM 80 H UNK 0 15.985 -16.917 0.000 0.00 0.00 H+0 HETATM 81 H UNK 0 14.372 -14.555 0.000 0.00 0.00 H+0 CONECT 1 38 CONECT 2 38 CONECT 3 39 CONECT 4 39 CONECT 5 40 CONECT 6 41 CONECT 7 42 CONECT 8 43 CONECT 9 44 CONECT 10 45 CONECT 11 17 19 CONECT 12 18 20 CONECT 13 21 23 CONECT 14 22 24 CONECT 15 25 27 CONECT 16 26 28 CONECT 17 11 38 CONECT 18 12 39 CONECT 19 11 40 CONECT 20 12 41 CONECT 21 13 40 71 CONECT 22 14 41 72 CONECT 23 13 42 CONECT 24 14 43 CONECT 25 15 42 73 CONECT 26 16 43 74 CONECT 27 15 44 CONECT 28 16 45 CONECT 29 32 48 CONECT 30 33 44 75 CONECT 31 34 45 76 CONECT 32 29 55 CONECT 33 30 63 CONECT 34 31 64 CONECT 35 46 63 CONECT 36 46 65 CONECT 37 47 66 CONECT 38 1 2 17 CONECT 39 3 4 18 CONECT 40 5 19 21 CONECT 41 6 20 22 CONECT 42 7 23 25 CONECT 43 8 24 26 CONECT 44 9 27 30 CONECT 45 10 28 31 CONECT 46 35 36 64 77 CONECT 47 37 49 67 78 CONECT 48 29 53 54 CONECT 49 47 50 56 79 CONECT 50 49 51 57 80 CONECT 51 50 55 67 81 CONECT 52 54 55 58 CONECT 53 48 CONECT 54 48 52 CONECT 55 32 51 52 CONECT 56 49 CONECT 57 50 CONECT 58 52 CONECT 59 69 CONECT 60 69 CONECT 61 70 CONECT 62 70 CONECT 63 33 35 CONECT 64 34 46 CONECT 65 36 69 CONECT 66 37 70 CONECT 67 47 51 CONECT 68 69 70 CONECT 69 59 60 65 68 CONECT 70 61 62 66 68 CONECT 71 21 CONECT 72 22 CONECT 73 25 CONECT 74 26 CONECT 75 30 CONECT 76 31 CONECT 77 46 CONECT 78 47 CONECT 79 49 CONECT 80 50 CONECT 81 51 MASTER 0 0 0 0 0 0 0 0 81 0 164 0 END SMILES for #<Metabolite:0x00007fdb34d4b540>[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])COC[C@@]([H])(COP([O-])(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=CC(=N)N=C2[O-])[C@]([H])(O)[C@]1([H])O)OC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CCC=C(C)C)=C(\C)CCC=C(C)C INCHI for #<Metabolite:0x00007fdb34d4b540>InChI=1S/C52H85N3O13P2/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)30-33-63-35-46(64-34-31-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)36-65-69(59,60)68-70(61,62)66-37-47-49(56)50(57)51(67-47)55-32-29-48(53)54-52(55)58/h17-18,21-22,25-26,29-32,46-47,49-51,56-57H,11-16,19-20,23-24,27-28,33-37H2,1-10H3,(H,59,60)(H,61,62)(H2,53,54,58)/p-2/b40-21+,41-22+,42-25+,43-26+,44-30+,45-31+/t46-,47+,49+,50+,51+/m0/s1 3D Structure for #<Metabolite:0x00007fdb34d4b540> | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Molecular Formula | C52H83N3O13P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1020.193 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1019.5412109 | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 1-[(2R,3R,4S,5R)-5-{[({[(2S)-2,3-bis({[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy})propyl phosphono]oxy}(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-4-imino-1,4-dihydropyrimidin-2-olate | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 1-[(2R,3R,4S,5R)-5-[({[(2S)-2,3-bis({[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy})propyl phosphono]oxy(hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-4-iminopyrimidin-2-olate | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])COC[C@@]([H])(COP([O-])(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=CC(=N)N=C2[O-])[C@]([H])(O)[C@]1([H])O)OC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CCC=C(C)C)=C(\C)CCC=C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C52H85N3O13P2/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)30-33-63-35-46(64-34-31-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)36-65-69(59,60)68-70(61,62)66-37-47-49(56)50(57)51(67-47)55-32-29-48(53)54-52(55)58/h17-18,21-22,25-26,29-32,46-47,49-51,56-57H,11-16,19-20,23-24,27-28,33-37H2,1-10H3,(H,59,60)(H,61,62)(H2,53,54,58)/p-2/b40-21+,41-22+,42-25+,43-26+,44-30+,45-31+/t46-,47+,49+,50+,51+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DCAZOLWWPLSROK-DXHGDTBASA-L | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as cdp-glycerols. These are glycerolipids with a cytidine diphosphate attached to the oxygen O1 or O2 of the glycerol part. As is the case with diacylglycerols, phosphatidylserines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 atoms. | |||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Glycerophospholipids | |||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | CDP-glycerols | |||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | CDP-glycerols | |||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aromatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors |
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Functional Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Expected Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
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Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Associated OMIM IDs | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Human Proteins and Enzymes | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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Human Pathways | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways |
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Metabolic Reactions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
FooDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 26331388 | |||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 46878446 | |||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | 58838 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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