Mrv0541 02241222332D
65 65 0 0 1 0 999 V2000
7.8310 -10.4620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8310 -11.2870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1165 -11.6995 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4021 -11.2870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1165 -12.5245 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4021 -12.9370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5455 -12.5245 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2600 -12.9370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5455 -11.6995 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8310 -12.9370 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2600 -11.2870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8310 -13.7620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4021 -10.4621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8311 -9.6371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1166 -10.0496 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
0.6863 -6.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0281 -6.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4021 -7.9872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6876 -7.5747 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4021 -8.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9732 -7.9872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1166 -9.2246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2587 -7.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5442 -7.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8297 -7.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1153 -7.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4008 -7.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6863 -7.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0281 -7.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2587 -6.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5442 -6.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8297 -6.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1153 -6.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4008 -6.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6876 -6.7497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9732 -8.8122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1165 -7.5746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8310 -7.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8310 -8.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5455 -7.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2599 -7.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9744 -7.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6889 -7.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4033 -7.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1178 -7.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8323 -7.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5468 -7.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2612 -7.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9757 -7.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6902 -7.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4046 -7.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1191 -7.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8336 -7.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5481 -7.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1178 -6.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8323 -6.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5468 -6.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2612 -6.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9757 -6.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6902 -6.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4046 -6.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1191 -6.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8336 -6.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5481 -6.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5454 -6.7496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 1 0 0 0 0
2 9 1 0 0 0 0
3 5 1 0 0 0 0
3 4 1 1 0 0 0
5 10 1 0 0 0 0
5 6 1 1 0 0 0
10 7 1 0 0 0 0
7 9 1 0 0 0 0
7 8 1 1 0 0 0
9 11 1 6 0 0 0
10 12 1 6 0 0 0
22 15 1 0 0 0 0
15 13 2 0 0 0 0
15 14 1 0 0 0 0
15 1 1 0 0 0 0
16 17 1 0 0 0 0
18 37 1 1 0 0 0
18 19 1 0 0 0 0
19 35 1 1 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
21 36 1 6 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
34 16 1 0 0 0 0
33 34 1 0 0 0 0
37 38 1 0 0 0 0
38 40 1 0 0 0 0
38 39 2 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 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
53 54 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
54 64 1 0 0 0 0
40 65 1 0 0 0 0
29 17 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB00712
> <DATABASE_NAME>
YMDB
> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C50H100NO13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(53)50(60)51-40(39-63-65(61,62)64-49-47(58)45(56)44(55)46(57)48(49)59)43(54)41(52)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-49,52-59H,3-39H2,1-2H3,(H,51,60)(H,61,62)/t40-,41+,42?,43-,44-,45-,46+,47+,48+,49-/m0/s1
> <INCHI_KEY>
PMXMKGYRVPAIJJ-XBBDMFFLSA-N
> <FORMULA>
C50H100NO13P
> <MOLECULAR_WEIGHT>
954.3017
> <EXACT_MASS>
953.693228803
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_AVERAGE_POLARIZABILITY>
116.87541872919351
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxyhexacosanamido)octadecyl]oxy}({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid
> <ALOGPS_LOGP>
7.12
> <JCHEM_LOGP>
10.562048570666668
> <ALOGPS_LOGS>
-6.05
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.14686002089742
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8429067276140794
> <JCHEM_PKA_STRONGEST_BASIC>
-3.595121438454849
> <JCHEM_POLAR_SURFACE_AREA>
246.69999999999996
> <JCHEM_REFRACTIVITY>
256.5457
> <JCHEM_ROTATABLE_BOND_COUNT>
45
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.61e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxyhexacosanamido)octadecyl]oxy[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00712
> <GENERIC_NAME>
inositol-P-ceramide C (C26)
> <SYNONYMS>
inositol-P-ceramide; inositol-P-ceramide C (C26); InsPCer; InsPCer-3 (C26); InsPCer-C (C26); IPC; IPC-3 (C26); IPC-C (C26)
$$$$