Mrv0541 02251509392D 53 52 0 0 0 0 999 V2000 5.8539 -4.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1393 -4.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 -4.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2827 -4.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5683 -4.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7116 -4.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9970 -4.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4260 -4.2553 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1404 -4.6678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8549 -4.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4260 -3.4306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1404 -5.4930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7105 -4.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9962 -4.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2817 -4.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5672 -4.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8528 -4.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1385 -4.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5760 -4.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5693 -4.6678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2837 -4.2553 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.9982 -4.6678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7126 -4.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2837 -3.4304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0702 -5.0522 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 14.4271 -4.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1414 -4.2553 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 15.1414 -3.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8559 -3.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8559 -4.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2905 -4.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7115 -5.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9970 -5.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2826 -5.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5682 -5.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8538 -5.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1393 -5.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4249 -5.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7105 -5.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9961 -5.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2816 -5.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5672 -5.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8528 -5.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1384 -5.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5761 -5.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2905 -5.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0050 -5.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4259 -5.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4259 -6.7304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0050 -6.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2905 -7.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5760 -6.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1384 -7.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 5 4 1 0 0 0 0 1 5 1 0 0 0 0 7 6 1 0 0 0 0 4 7 1 0 0 0 0 8 6 1 0 0 0 0 8 11 1 1 0 0 0 8 9 1 0 0 0 0 9 12 1 6 0 0 0 9 10 1 0 0 0 0 3 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 10 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 21 24 2 0 0 0 0 21 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 19 31 1 0 0 0 0 48 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 48 12 1 0 0 0 0 41 40 1 0 0 0 0 42 41 1 0 0 0 0 43 42 1 0 0 0 0 44 43 1 0 0 0 0 45 44 1 0 0 0 0 46 45 1 0 0 0 0 47 46 1 0 0 0 0 48 49 2 0 0 0 0 47 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 M CHG 2 25 -1 27 1 M END > CHEBI:85016 > N-henicosanoylsphinganine-1-phosphocholine > A N-acylsphinganine-1-phosphocholine in which the acyl group specified is henicosanoyl. > 3 > SM (d18:0/21:0) > (2S,3R)-2-(henicosanoylamino)-3-hydroxyoctadecyl 2-(trimethylammonio)ethyl phosphate > C44H91N2O6P > 775.17690 > 774.66148 > 0 > CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC > InChI=1S/C44H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-38-44(48)45-42(41-52-53(49,50)51-40-39-46(3,4)5)43(47)37-35-33-31-29-27-25-19-17-15-13-11-9-7-2/h42-43,47H,6-41H2,1-5H3,(H-,45,48,49,50)/t42-,43+/m0/s1 > RKFZWGKFJRROLE-WZYYJWNZSA-N $$$$